See also our new website.
Fundamental insights into Hydrogen Bonding:
• S. C. C. van der Lubbe, F. Zaccaria, X. Sun, C. Fonseca Guerra, Secondary Electrostatic Interaction Model Revised: Prediction Comes Mainly from Measuring Charge Accumulation in Hydrogen-Bonded Monomers, J. Am. Chem. Soc. 2019, 141, 4878-4885
• M. N. C. Zarycz, C. Fonseca Guerra, NMR 1H-Shielding Constants of hydrogen-bond donor reflect manifestation of the Pauli principle, J. Phys. Chem. Lett. 2018, 9, 3720-3724
• S. C. C. van der Lubbe, C. Fonseca Guerra, Hydrogen bond strength of CC and GG pairs is determined by steric repulsion: electrostatics and charge transfer overruled, Chem. Eur. J. 2017, 23, 10249-10253
• L. Guillaumes, S. Simon, C. Fonseca Guerra, The Role of Aromaticity, Hybridisation, Electrostatics and Covalency in Resonance-Assisted Hydrogen Bonds of AT Base Pair and Mimics, ChemistryOpen 2015, 4, 318-327
Development and application of Kohn-Sham MO theory and Voronoi Deformation Density method:
• M. B. Brands, J. Nitsch, C. Fonseca Guerra, Relevance of Orbital Interactions and Pauli Repulsion in the Metal-Metal Bond of Coinage Metals, Inorg. Chem. 2018, 57, 2603-2608
• O. A. Stasyuk, H. Szatylowicz, T. M. Krygowski, C. Fonseca Guerra, How amino and nitro substituents direct electrophilic aromatic substitution in benzene: an explanation with Kohn–Sham molecular orbital theory and Voronoi deformation density analysis, Phys. Chem. Chem. Phys. 2016, 18, 11624-11633
DNA-metal interactions:
• F. Zaccaria, C. Fonseca Guerra, RNA vs DNA G-Quadruplex: the origin of increased stability, Chem. Eur. J. 2018, 24, 16315-16322
• J. Biswarup, P. Scharf, N. Sandmann, C. Fonseca Guerra, D. Megger, J. Müller, A metal-mediated base pair that discriminates between the canonical pyrimidine nucleobases, Chem. Sci. 2017, 8, 1337-1343
• F. Zaccaria, G. Paragi, C. Fonseca Guerra, The Role of Alkali Metal Cations in the Stabilization of Guanine Quadruplexes: Why K+ is the best, Phys. Chem. Chem. Phys. 2016, 18, 20895-20904
• I. Sinha, C. Fonseca Guerra, J. Müller, A highly stabilizing silver(I)-mediated base pair in parallel-stranded DNA, Angew. Chem. Int. Ed. 2015, 54, 3603-3606
Cooperativity in Halogen and Hydrogen Bonding:
• A. N. Petelski, C. Fonseca Guerra, Designing self-assembling rosettes: Why ammeline is a superior building block than melamine, ChemistryOpen 2019, 8, 135-142
• G. Paragi, C. Fonseca Guerra, Cooperativity in the Self-Assembly of the Guanine Nucleobase into Quartet and Ribbon Structures on Surfaces, Chem. Eur. J. 2017, 23, 3042-3050
• C. Fonseca Guerra, H. Zijlstra, G. Paragi, F. M. Bickelhaupt, Telomere Structure and Stability: Covalency in Hydrogen Bonds, Not Resonance Assistance, Causes Cooperativity in Guanine Quartets, Chem. Eur. J. 2011, 17, 12612-12622
Collaboration with theoretical and experimental research groups:
My group collaborates with different theoretical and experimental groups to contribute to a better understanding of molecular structure, molecular recognition, chemical reactivity and self-assembly.